N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide

C17H22N2O4 — CID 156907238

IUPACN-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1
InChIInChI=1S/C17H22N2O4/c1-2-16(21)18-10-17(22)19(12-14-7-5-9-23-14)11-13-6-3-4-8-15(13)20/h2-4,6,8,14,20H,1,5,7,9-12H2,(H,18,21)/t14-/m0/s1
InChIKeyKTHYXKVFRTWPBD-AWEZNQCLSA-N
MW318.37 g/mol
LogP1.20
Rot. Bonds7

About N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide

N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide (PubChem CID 156907238) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide
PubChem CID156907238
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1
InChIInChI=1S/C17H22N2O4/c1-2-16(21)18-10-17(22)19(12-14-7-5-9-23-14)11-13-6-3-4-8-15(13)20/h2-4,6,8,14,20H,1,5,7,9-12H2,(H,18,21)/t14-/m0/s1
InChIKeyKTHYXKVFRTWPBD-AWEZNQCLSA-N
XLogP1.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide (CID 156907238) is N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide is C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1.
What is the InChIKey of N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide?
The InChIKey is KTHYXKVFRTWPBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-16(21)18-10-17(22)19(12-14-7-5-9-23-14)11-13-6-3-4-8-15(13)20/h2-4,6,8,14,20H,1,5,7,9-12H2,(H,18,21)/t14-/m0/s1.
What are the key properties of N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide?
N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide has a molecular weight of 318.37 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 156907238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).